ゲノム情報科学研究教育機構  アブストラクト
Date October 15, 2003
Speaker Kyoung Tai No, Yonsei University
Title In silico drug discovery system
Abstract   The completion of Human Genome Project (HGP) is followed by post genomic era.    The important idea for drug targets and their functions can be obtained from gene, protein, chemical, metabolite, and ADME/Tox data and analysis of them.    The combination of High Through Experimental Technologies (HTET) with the information of biological data has enabled to reduce the cost and time for drug discovery drastically.    The increase of computing power also plays important role for increasing efficiency of drug discovery.

  In the last decade, the technology for New Drug Discovery (NDD)
changes rapidly due to the increase of biological information, the
development of HTE technologies, and the increase of computing
power. The technology trends will be introduced in the presentation.

Early StageHT-ADME/Tox
HTE (High Throughput Experiment)
Parallelization of drug discovery process
Drug design with chemical DB and cheminformatics
ADME/Tox prediction technology
  Recently we developed several components for in silico drug discovery.  Those components are
Force fields sets for drug design and simulation (NKS potential)
Docking program for Protein and ligand docking run in @home
environment
ADME/Tox program that are finished yet, PreADME Chemical DB for Drug
Design
  With the knowledge and the computing modules we already developed, we also start to working on PK simulation systems.
Molecule Based PK (MBPK)
Hybrid PK model, MB-Physiology Based (PB) PK model (MB-PB PK model)
  For the integration we introduce GRID technology. In the integrated system, DBs, computing power, and analysis tools are linked together by a main server that is controlled by the algorithm of the PK model.  With the integrated system, we start in silico drug discovery for several targets.  Some of the in vivo activities of the designed compounds will presented.
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